3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate

C22H27N3O5 — CID 11910136

IUPAC3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
SMILESCCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CCC(=O)[O-])C(=O)Nc2c1ccc(C)c2C
InChIInChI=1S/C22H27N3O5/c1-4-5-10-25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-11(2)12(3)18(13)23-21(22)30/h6-7,14,16-17,24H,4-5,8-10H2,1-3H3,(H,23,30)(H,26,27)/t14-,16-,17+,22-/m1/s1
InChIKeyBBCUDCJPHRPQOY-PPSDVSMJSA-N
MW413.47 g/mol
LogP-0.67
Rot. Bonds6

About 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate

3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate (PubChem CID 11910136) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate.

Molecular Properties

Compound Name3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
PubChem CID11910136
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
SMILESCCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CCC(=O)[O-])C(=O)Nc2c1ccc(C)c2C
InChIInChI=1S/C22H27N3O5/c1-4-5-10-25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-11(2)12(3)18(13)23-21(22)30/h6-7,14,16-17,24H,4-5,8-10H2,1-3H3,(H,23,30)(H,26,27)/t14-,16-,17+,22-/m1/s1
InChIKeyBBCUDCJPHRPQOY-PPSDVSMJSA-N
XLogP-0.67
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate with MolForge

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Related Compounds

(1R,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11921352
(1S,3R,3aR,6aS)-5-butyl-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11921350
3-[(1S,3S,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910361
3-[(1S,3S,3aS,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641142
3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910141
3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
CID 11910058
(1S,3R,3aR,6aS)-5-butyl-7'-chloro-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910890
2-[(1S,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910526
(1S,3R,3aR,6aS)-5-butyl-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910541
(1S,3R,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910606
(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 11910602
3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
CID 11910565

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
The IUPAC name of 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate (CID 11910136) is 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate.
What is the SMILES notation for 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
The canonical SMILES for 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate is CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CCC(=O)[O-])C(=O)Nc2c1ccc(C)c2C.
What is the InChIKey of 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
The InChIKey is BBCUDCJPHRPQOY-PPSDVSMJSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-5-10-25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-11(2)12(3)18(13)23-21(22)30/h6-7,14,16-17,24H,4-5,8-10H2,1-3H3,(H,23,30)(H,26,27)/t14-,16-,17+,22-/m1/s1.
What are the key properties of 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate has a molecular weight of 413.47 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate is sourced from PubChem (CID 11910136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).